[1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate

C27H32N6O5 — CID 123731693

About [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate

[1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate (PubChem CID 123731693) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate
• PubChem CID: 123731693
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate
• SMILES: COCC(=O)OC1CCN(c2cc3c(cc2NC(O)c2coc(-c4ccnc(C)c4)n2)c(C)nn3C)CC1
• InChI: InChI=1S/C27H32N6O5/c1-16-11-18(5-8-28-16)27-30-22(14-37-27)26(35)29-21-12-20-17(2)31-32(3)23(20)13-24(21)33-9-6-19(7-10-33)38-25(34)15-36-4/h5,8,11-14,19,26,29,35H,6-7,9-10,15H2,1-4H3
• InChIKey: IHRGPGFJTCKNLP-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 127.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate?

The IUPAC name of [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate (CID 123731693) is [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate.

What is the SMILES notation for [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate?

The canonical SMILES for [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate is COCC(=O)OC1CCN(c2cc3c(cc2NC(O)c2coc(-c4ccnc(C)c4)n2)c(C)nn3C)CC1.

What is the InChIKey of [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate?

The InChIKey is IHRGPGFJTCKNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-16-11-18(5-8-28-16)27-30-22(14-37-27)26(35)29-21-12-20-17(2)31-32(3)23(20)13-24(21)33-9-6-19(7-10-33)38-25(34)15-36-4/h5,8,11-14,19,26,29,35H,6-7,9-10,15H2,1-4H3.

What are the key properties of [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate?

[1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate has a molecular weight of 520.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[hydroxy-[2-(2-methyl-4-pyridinyl)-1,3-oxazol-4-yl]methyl]amino]-1,3-dimethylindazol-6-yl]piperidin-4-yl] 2-methoxyacetate is sourced from PubChem (CID 123731693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).